(2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid)

C28H28F11N5O8 — CID 117075491

About (2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid)

(2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117075491) has the molecular formula C28H28F11N5O8 and a molecular weight of 771.54 g/mol. Its IUPAC name is (2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 117075491
• Molecular Formula: C28H28F11N5O8
• Molecular Weight: 771.54 g/mol
• Exact Mass: 771.18
• IUPAC Name: (2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H](N)Cc1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25F2N5O2.3C2HF3O2/c1-29(2)6-7-31-21-10-17(15-12-26-27-13-15)18(24)11-20(21)28-22(30)19(25)9-14-4-3-5-16(23)8-14;3*3-2(4,5)1(6)7/h3-5,8,10-13,19H,6-7,9,25H2,1-2H3,(H,26,27)(H,28,30);3*(H,6,7)/t19-;;;/m1.../s1
• InChIKey: NFSBFUCKOBRCMB-RGFWRHHQSA-N
• XLogP: 4.70
• TPSA: 208.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.54
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid) (CID 117075491) is (2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid) is CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H](N)Cc1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is NFSBFUCKOBRCMB-RGFWRHHQSA-N. The full InChI is InChI=1S/C22H25F2N5O2.3C2HF3O2/c1-29(2)6-7-31-21-10-17(15-12-26-27-13-15)18(24)11-20(21)28-22(30)19(25)9-14-4-3-5-16(23)8-14;3*3-2(4,5)1(6)7/h3-5,8,10-13,19H,6-7,9,25H2,1-2H3,(H,26,27)(H,28,30);3*(H,6,7)/t19-;;;/m1.../s1.

What are the key properties of (2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid)?

(2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 771.54 g/mol, XLogP of 4.70, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).